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CHEMDIV-ZINC03895963

 MMsINC code: MMs00917699
Type: Neutral
Formula: C21H38N2O4
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)C1CCC(CC1)CCC)C(C)C)C(C)C)C
InChI:   InChI=1/C21H38N2O4/c1-7-8-15-9-11-16(12-10-15)19(24)22-17(13(2)3)20(25)23-18(14(4)5)21(26)27-6/h13-18H,7-12H2,1-6H3,(H,22,24)(H,23,25)/t15-,16+,17-,18-/m0/s1

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Potential Energy
Epot(MMFF94)=93.772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.545 g/mol  logS: -5.20553  SlogP: 3.0475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.098777  Sterimol/B1: 2.41459  Sterimol/B2: 2.5032  Sterimol/B3: 5.20817
  Sterimol/B4: 10.0967  Sterimol/L: 17.2199 
 
 Surface and Volume Properties
  Accessible surface: 689.085  Positive charged surface: 525.515  Negative charged surface: 163.57  Volume: 399.25
  Hydrophobic surface: 537.973  Hydrophilic surface: 151.112
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.